Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -4.260897 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.54800081] Tmp Energy: -4.260897097932648 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.260897 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.54800074] Tmp Energy: -4.260897097932738 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.260897 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.54800077] Tmp Energy: -4.2608970979327525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.260897 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.54800066] Tmp Energy: -4.260897097932688 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.260897 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.54800076] Tmp Energy: -4.260897097932751 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5480007668957114, 3.328694262994516] Optimization terminated successfully. Current function value: -4.261321 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.55690741 4.13206722] Tmp Energy: -4.261321142873803 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5480007668957114, 3.536737654431673] Optimization terminated successfully. Current function value: -4.261321 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.55690741 4.13206722] Tmp Energy: -4.261321142873803 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5480007668957114, 3.7447810458688306] Optimization terminated successfully. Current function value: -4.261321 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.55690741 4.13206721] Tmp Energy: -4.261321142873805 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5480007668957114, 3.9528244373059875] Optimization terminated successfully. Current function value: -4.261321 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.55690741 4.13206722] Tmp Energy: -4.261321142873804 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5480007668957114, 4.160867828743145] Optimization terminated successfully. Current function value: -4.261321 Iterations: 65 Function evaluations: 137 Tmp Lattice Constants: [2.55690741 4.13206722] Tmp Energy: -4.261321142873804 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5480007668957114, 4.368911220180302] Optimization terminated successfully. Current function value: -4.261321 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5569074 4.13206718] Tmp Energy: -4.261321142873803 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5480007668957114, 4.5769546116174595] Optimization terminated successfully. Current function value: -4.261321 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.55690742 4.13206722] Tmp Energy: -4.261321142873803 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5480007668957114, 4.784998003054616] Optimization terminated successfully. Current function value: -4.261321 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.55690741 4.13206722] Tmp Energy: -4.261321142873803 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5480007668957114, 4.993041394491773] Optimization terminated successfully. Current function value: -4.261321 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5569074 4.13206726] Tmp Energy: -4.261321142873803 -------- Lattice Constants: [2.55690741 4.13206721] Energy: -4.261321142873805 Lattice Constants: 2.5569074056502794 4.132067207545537 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5569074056502794 "source-unit" "angstrom" } "c" { "source-value" 4.132067207545537 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 4.261321142873805 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5569074056502794 "source-unit" "angstrom" } "c" { "source-value" 4.132067207545537 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]